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The electronic structure of CdSe/CdS core/shell seeded nanorods ofexperimentally relevant size is studied using a combination of moleculardynamics and semiempirical pseudopotential techniques, with the aim to addressthe transition from type-I to a quasi-type-II band alignment. The hole is foundto be localized in the core region regardless of its size. The overlap of theelectron density with the core region depends markedly on the size of the CdSecore: For small cores, we observe little overlap, consistent with type-IIbehavior. For large cores, significant core-overlap of a number of excitonicstates can lead to type-I behavior. When electron-hole interactions are takeninto account, the core-overlap is further increased. Our calculations indicatethat the observed transition from type-II to type-I is largely due to simplevolume effects, and not to band alignment.

The Electronic Structure of CdSe/CdS Core/Shell Seeded Nanorods: Type-I or Quasi-Type-II?